CID 117605081

1629633-64-2

Structural Information

Molecular Formula

C₆H₅BrClNO₂

SMILES

COC(=O)C1=CC(=C(N1)Cl)Br

InChI

InChI=1S/C6H5BrClNO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3

InChIKey

CVMCQCWHGHRKKI-UHFFFAOYSA-N

Compound name

methyl 4-bromo-5-chloro-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.91922 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.92650	138.6
[M+Na]+	259.90844	152.8
[M-H]-	235.91194	143.1
[M+NH4]+	254.95304	161.0
[M+K]+	275.88238	140.5
[M+H-H2O]+	219.91648	139.7
[M+HCOO]-	281.91742	154.9
[M+CH3COO]-	295.93307	182.4
[M+Na-2H]-	257.89389	143.8
[M]+	236.91867	159.1
[M]-	236.91977	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe